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Computationally docked structures of congeneric ligands similar to BDBM50350235. This Compound is an exact match to PDB HET ID 0DI in crystal structure 3SFF, and this crystal structure was used to guide the docking calculations.
Protein 3SFF
Reference 0DI, BDBM50350235
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50255911 3SFF-results_50255911.mol2 1.4340 2340
BDBM50350236 3SFF-results_50350236.mol2 6.0586 90
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0DI from the 3SFF is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.